Merge pull request TRIQS#199 from phibeck/w90

Make sure Wannier90 Hamiltonian is Hermitian (remove diagonal complex entries)
70akaline · Dec 16, 2021 · cd1672c · cd1672c
2 parents 64bbe99 + a995f11
commit cd1672c
Showing 1 changed file with 13 additions and 0 deletions.
diff --git a/python/triqs_dft_tools/converters/wannier90.py b/python/triqs_dft_tools/converters/wannier90.py
@@ -486,6 +486,19 @@ def convert_dft_input(self):
             else:
                 # make Fourier transform H(R) -> H(k) : it can be done one spin at a time
                 hamk = self.fourier_ham(hamr_full[isp])
+
+                # Sanity check if imaginary diagonal elements are zero, otherwise instabilties in lattice Gf!
+                diag_iterator = range(0,dim_corr_shells)
+                for ik in range(self.n_k):
+                    if not numpy.allclose(hamk[ik][diag_iterator, diag_iterator].imag, 0, atol=1e-10):
+                        mpi.report('ERROR: Wannier Hamiltonian has complex diagonal entries. '
+                                   + f'First occurred at kpt {ik}:')
+                        with numpy.printoptions(formatter={'float': '{:+.10f}'.format}):
+                            mpi.report('\nWannier Hamiltonian diagonal, Fourier(H(r)), imaginary')
+                            mpi.report(hamk[ik][diag_iterator, diag_iterator].imag)
+                        mpi.MPI.COMM_WORLD.Abort(1)
+                    # set imaginary part to zero
+                    hamk[ik][diag_iterator, diag_iterator] = hamk[ik][diag_iterator, diag_iterator].real + 0*1j
             # finally write hamk into hoppings
             for ik in range(self.n_k):
                 hopping[ik, isp] = hamk[ik] - numpy.identity(numpy.max(n_orbitals)) * self.fermi_energy